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NCID-ZINC05886062

 MMsINC code: MMs02509871
Type: Neutral
Formula: C13H19N5O6S
SMILES:   S(C)C1=Nc2n(C3OC(CO)C(O)C(O)C3O)c(nc2C(=O)N1C)N
InChI:   InChI=1/C13H19N5O6S/c1-17-10(23)5-9(16-13(17)25-2)18(12(14)15-5)11-8(22)7(21)6(20)4(3-19)24-11/h4,6-8,11,19-22H,3H2,1-2H3,(H2,14,15)/t4-,6+,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.39 g/mol  logS: -1.78038  SlogP: -2.0307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164692  Sterimol/B1: 4.49559  Sterimol/B2: 4.63872  Sterimol/B3: 5.18466
  Sterimol/B4: 6.29283  Sterimol/L: 14.1064 
 
 Surface and Volume Properties
  Accessible surface: 562.19  Positive charged surface: 402.966  Negative charged surface: 159.225  Volume: 307.375
  Hydrophobic surface: 259.487  Hydrophilic surface: 302.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.